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HEAS Data Platform · Materials Science Database

Er2TmPb2

Alexandria ALEX

Alex-ID: agm003389618 · Space group: Cmcm (#63)

Basic Information

Formula
Er2TmPb2
Alex-ID
agm003389618
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.74
ų
Cell a
4.9710
Å
Cell b
6.4882
Å
Cell c
9.3808
Å
α angle
90.00
°
β angle
105.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2TmPb2
Er
4.00 · 40.0%
Tm
2.00 · 20.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.4104
eV/atom
Corrected total energy
-46.1322
eV
Raw total energy
-46.1322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.2176
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB2C2_1399_spg36

Decomposition

Er5Pb4 Er2Tm3Pb4 Er3Tm2Pb3

Computed at

2022-02-10 08:12:09.547821

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003389618).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003389618
data_agm003389618
_cell_length_a     4.97097
_cell_length_b     6.48821
_cell_length_c     9.38076
_cell_angle_alpha  90.00000
_cell_angle_beta   105.36432
_cell_angle_gamma  90.00000
_cell_volume       291.74146
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.00057 0.27211 0.00114 1.00000
  Er2 Er 0.18889 0.52506 0.37777 1.00000
  Er3 Er 0.81111 0.02506 0.62223 1.00000
  Er4 Er 0.99943 0.77211 0.99886 1.00000
  Tm1 Tm 0.60610 0.02094 0.21220 1.00000
  Tm2 Tm 0.39390 0.52094 0.78780 1.00000
  Pb1 Pb 0.57550 0.52198 0.15099 1.00000
  Pb2 Pb 0.19772 0.02548 0.39544 1.00000
  Pb3 Pb 0.80228 0.52548 0.60456 1.00000
  Pb4 Pb 0.42450 0.02198 0.84901 1.00000
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